2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide

C27H29BrN6O3 — CID 142870742

About 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide

2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide (PubChem CID 142870742) has the molecular formula C27H29BrN6O3 and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide
• PubChem CID: 142870742
• Molecular Formula: C27H29BrN6O3
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.15
• IUPAC Name: 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(C=O)cc1.CN1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C18H20BrN5O.C9H9NO2/c1-23-8-6-12(7-9-23)21-17-10-15(13-4-2-3-5-16(13)25)22-18-14(19)11-20-24(17)18;1-7(12)10-9-4-2-8(6-11)3-5-9/h2-5,10-12,21,25H,6-9H2,1H3;2-6H,1H3,(H,10,12)
• InChIKey: DATRTAQUVJGBIK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide?

The IUPAC name of 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide (CID 142870742) is 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide.

What is the SMILES notation for 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide?

The canonical SMILES for 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide is CC(=O)Nc1ccc(C=O)cc1.CN1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1.

What is the InChIKey of 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide?

The InChIKey is DATRTAQUVJGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O.C9H9NO2/c1-23-8-6-12(7-9-23)21-17-10-15(13-4-2-3-5-16(13)25)22-18-14(19)11-20-24(17)18;1-7(12)10-9-4-2-8(6-11)3-5-9/h2-5,10-12,21,25H,6-9H2,1H3;2-6H,1H3,(H,10,12).

What are the key properties of 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide?

2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide has a molecular weight of 565.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-7-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;N-(4-formylphenyl)acetamide is sourced from PubChem (CID 142870742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).